# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ir2TBA2Mo8O26
_database_code_depnum_ccdc_archive 'CCDC 1505014'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H60 Ir Mo4 N5 O13'
_chemical_formula_weight         1490.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4219(9)
_cell_length_b                   16.0449(8)
_cell_length_c                   18.5278(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.218(2)
_cell_angle_gamma                90
_cell_volume                     5069.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.07

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   0.5002
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.646
_shelx_estimated_absorpt_T_min   0.408
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2014/5)'
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            160464
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_full        25.097
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8977
_reflns_number_gt                7491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+150.3228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8977
_refine_ls_number_parameters     648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_restrained_S_all      1.228
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.01470(2) 0.23831(3) 0.00713(2) 0.02642(15) Uani 1 1 d . . . . .
Mo1 Mo 0.53666(5) 0.47104(6) 0.42717(5) 0.0235(2) Uani 1 1 d . . . . .
Mo2 Mo 0.52849(6) 0.66732(6) 0.45894(5) 0.0259(2) Uani 1 1 d . . . . .
Mo3 Mo 0.33988(6) 0.64621(7) 0.41692(7) 0.0365(3) Uani 1 1 d . . . . .
Mo4 Mo 0.35235(5) 0.44846(7) 0.38480(5) 0.0251(2) Uani 1 1 d . . . . .
O1 O 0.5227(5) 0.4908(6) 0.3332(5) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.6152(5) 0.4016(6) 0.4587(5) 0.0339(19) Uani 1 1 d . . . . .
O3 O 0.4551(4) 0.3890(5) 0.4167(4) 0.0244(16) Uani 1 1 d . . . . .
O4 O 0.5987(4) 0.5686(5) 0.4784(4) 0.0268(17) Uani 1 1 d . . . . .
O5 O 0.4490(4) 0.5470(5) 0.4394(4) 0.0214(15) Uani 1 1 d . . . . .
O6 O 0.5128(6) 0.6805(6) 0.3635(5) 0.040(2) Uani 1 1 d . . . . .
O7 O 0.5936(5) 0.7441(6) 0.5051(5) 0.035(2) Uani 1 1 d . . . . .
O8 O 0.4339(5) 0.7104(6) 0.4639(5) 0.036(2) Uani 1 1 d . . . . .
O9 O 0.2726(6) 0.7086(6) 0.4337(7) 0.059(3) Uani 1 1 d . . . . .
O10 O 0.3254(6) 0.6618(7) 0.3212(6) 0.057(3) Uani 1 1 d . . . . .
O11 O 0.2938(4) 0.5359(5) 0.4050(5) 0.0321(19) Uani 1 1 d . . . . .
O12 O 0.2917(4) 0.3670(6) 0.3817(5) 0.0321(19) Uani 1 1 d . . . . .
O13 O 0.3368(5) 0.4682(6) 0.2897(4) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.0794(7) 0.3001(7) -0.0429(6) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.0620(8) 0.3742(9) -0.0858(7) 0.039(3) Uani 1 1 d . . . . .
H2 H 0.0143 0.4025 -0.0938 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1134(9) 0.4065(10) -0.1164(8) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.1013 0.4581 -0.1435 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1802(9) 0.3671(9) -0.1091(8) 0.047(4) Uani 1 1 d . . . . .
H4 H 0.2127 0.3893 -0.1338 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2023(8) 0.2938(9) -0.0654(8) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.2511 0.2679 -0.0575 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1515(7) 0.2596(7) -0.0336(7) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.1661(7) 0.1831(8) 0.0111(6) 0.029(3) Uani 1 1 d . . . . .
C8 C 0.2339(7) 0.1345(9) 0.0286(7) 0.036(3) Uani 1 1 d . . . . .
H8 H 0.2743 0.1517 0.0117 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2419(7) 0.0600(9) 0.0714(8) 0.041(3) Uani 1 1 d . . . . .
H9 H 0.2863 0.0251 0.0813 0.049 Uiso 1 1 calc R U . . .
C10 C 0.1843(8) 0.0384(8) 0.0987(8) 0.039(3) Uani 1 1 d . . . . .
H10 H 0.1886 -0.0110 0.1284 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1201(7) 0.0905(7) 0.0816(7) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.0803 0.0758 0.1003 0.035 Uiso 1 1 calc R U . . .
N12 N 0.1111(5) 0.1613(7) 0.0395(5) 0.030(2) Uani 1 1 d . . . . .
N13 N -0.0793(5) 0.3146(6) -0.0422(5) 0.028(2) Uani 1 1 d . . . . .
C14 C -0.0967(8) 0.3832(9) -0.0086(8) 0.040(3) Uani 1 1 d . . . . .
H14 H -0.0679 0.3921 0.0454 0.048 Uiso 1 1 calc R U . . .
C15 C -0.1548(7) 0.4416(9) -0.0488(9) 0.044(3) Uani 1 1 d . . . . .
H15 H -0.1635 0.4901 -0.0238 0.053 Uiso 1 1 calc R U . . .
C16 C -0.1981(7) 0.4256(9) -0.1254(8) 0.043(3) Uani 1 1 d . . . . .
H16 H -0.2397 0.4620 -0.1541 0.051 Uiso 1 1 calc R U . . .
C17 C -0.1825(7) 0.3586(10) -0.1605(8) 0.044(3) Uani 1 1 d . . . . .
H17 H -0.2121 0.3492 -0.2143 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1234(7) 0.3026(8) -0.1191(7) 0.034(3) Uani 1 1 d . . . . .
C19 C -0.1016(7) 0.2255(8) -0.1487(7) 0.033(3) Uani 1 1 d . . . . .
C20 C -0.1421(8) 0.1970(10) -0.2264(7) 0.045(4) Uani 1 1 d . . . . .
H20 H -0.1838 0.2287 -0.2621 0.054 Uiso 1 1 calc R U . . .
C21 C -0.1197(8) 0.1220(10) -0.2490(7) 0.045(3) Uani 1 1 d . . . . .
H21 H -0.1464 0.1016 -0.3004 0.054 Uiso 1 1 calc R U . . .
C22 C -0.0588(8) 0.0773(10) -0.1969(8) 0.044(3) Uani 1 1 d . . . . .
H22 H -0.0446 0.0255 -0.2125 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0176(8) 0.1064(8) -0.1219(7) 0.035(3) Uani 1 1 d . . . . .
H23 H 0.0243 0.0744 -0.0869 0.042 Uiso 1 1 calc R U . . .
C24 C -0.0374(7) 0.1817(9) -0.0979(7) 0.035(3) Uani 1 1 d . . . . .
N25 N 0.0631(5) 0.2970(6) 0.1208(5) 0.025(2) Uani 1 1 d . . . . .
C26 C 0.1190(6) 0.3575(7) 0.1435(7) 0.026(2) Uani 1 1 d . . . . .
H26 H 0.1387 0.3786 0.1065 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1471(7) 0.3884(9) 0.2155(7) 0.040(3) Uani 1 1 d . . . . .
H27 H 0.1850 0.4318 0.2287 0.048 Uiso 1 1 calc R U . . .
C28 C 0.1212(7) 0.3578(8) 0.2710(7) 0.036(3) Uani 1 1 d . . . . .
H28 H 0.1415 0.3795 0.3225 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0658(7) 0.2953(8) 0.2512(7) 0.033(3) Uani 1 1 d . . . . .
H29 H 0.0471 0.2738 0.2887 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0373(7) 0.2640(8) 0.1748(6) 0.029(3) Uani 1 1 d . . . . .
C31 C -0.0218(7) 0.1975(8) 0.1480(6) 0.030(3) Uani 1 1 d . . . . .
C32 C -0.0543(8) 0.1565(8) 0.1954(7) 0.037(3) Uani 1 1 d . . . . .
H32 H -0.0366 0.1691 0.2494 0.044 Uiso 1 1 calc R U . . .
C33 C -0.1112(8) 0.0986(9) 0.1640(8) 0.040(3) Uani 1 1 d . . . . .
H33 H -0.1351 0.0724 0.1953 0.048 Uiso 1 1 calc R U . . .
C34 C -0.1340(8) 0.0780(9) 0.0863(8) 0.039(3) Uani 1 1 d . . . . .
H34 H -0.1737 0.0373 0.0638 0.047 Uiso 1 1 calc R U . . .
C35 C -0.0993(7) 0.1164(8) 0.0419(7) 0.032(3) Uani 1 1 d . . . . .
H35 H -0.1146 0.1012 -0.0113 0.039 Uiso 1 1 calc R U . . .
N36 N -0.0444(5) 0.1748(6) 0.0714(5) 0.028(2) Uani 1 1 d . . . . .
N37 N 0.4487(6) 0.8787(7) 0.6234(6) 0.032(2) Uani 1 1 d . . . . .
C38 C 0.5247(8) 0.8403(9) 0.6252(8) 0.043(3) Uani 1 1 d . . . . .
H38A H 0.5394 0.8682 0.5849 0.051 Uiso 1 1 calc R U . . .
H38B H 0.5149 0.7809 0.6103 0.051 Uiso 1 1 calc R U . . .
C39 C 0.5953(8) 0.8453(10) 0.7035(8) 0.045(3) Uani 1 1 d . . . . .
H39A H 0.6116 0.9040 0.7164 0.054 Uiso 1 1 calc R U . . .
H39B H 0.5812 0.8218 0.7459 0.054 Uiso 1 1 calc R U . . .
C40 C 0.6617(8) 0.7950(10) 0.6943(9) 0.049(4) Uani 1 1 d . . . . .
H40A H 0.6500 0.7348 0.6945 0.058 Uiso 1 1 calc R U . . .
H40B H 0.6652 0.8086 0.6436 0.058 Uiso 1 1 calc R U . . .
C41 C 0.7388(8) 0.8135(11) 0.7590(9) 0.054(4) Uani 1 1 d . . . . .
H41A H 0.7515 0.8726 0.7574 0.082 Uiso 1 1 calc R U . . .
H41B H 0.7799 0.7793 0.7524 0.082 Uiso 1 1 calc R U . . .
H41C H 0.7352 0.8007 0.8092 0.082 Uiso 1 1 calc R U . . .
C42 C 0.4630(7) 0.9694(8) 0.6458(7) 0.032(3) Uani 1 1 d . . . . .
H42A H 0.4986 0.9726 0.7013 0.039 Uiso 1 1 calc R U . . .
H42B H 0.4907 0.9948 0.6147 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3924(8) 1.0206(8) 0.6351(8) 0.040(3) Uani 1 1 d . . . . .
H43A H 0.3687 1.0017 0.6722 0.048 Uiso 1 1 calc R U . . .
H43B H 0.3532 1.0127 0.5816 0.048 Uiso 1 1 calc R U . . .
C44 C 0.4129(9) 1.1116(9) 0.6485(9) 0.049(4) Uani 1 1 d . . . . .
H44A H 0.4377 1.1298 0.6122 0.059 Uiso 1 1 calc R U . . .
H44B H 0.4518 1.1191 0.7023 0.059 Uiso 1 1 calc R U . . .
C45 C 0.3420(10) 1.1664(11) 0.6370(10) 0.062(4) Uani 1 1 d . . . . .
H45A H 0.3068 1.1657 0.5820 0.093 Uiso 1 1 calc R U . . .
H45B H 0.3594 1.2237 0.6527 0.093 Uiso 1 1 calc R U . . .
H45C H 0.3141 1.1453 0.6690 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4189(8) 0.8344(8) 0.6798(7) 0.032(3) Uani 1 1 d . . . . .
H46A H 0.4514 0.8516 0.7337 0.038 Uiso 1 1 calc R U . . .
H46B H 0.3644 0.8525 0.6689 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4205(15) 0.7406(10) 0.6748(10) 0.073(6) Uani 1 1 d . . . . .
H47A H 0.4021 0.7244 0.6191 0.088 Uiso 1 1 calc R U . A 1
H47B H 0.4754 0.7215 0.7003 0.088 Uiso 1 1 calc R U . A 1
C48A C 0.3713(13) 0.6961(12) 0.7115(11) 0.077(6) Uani 0.5 1 d . . P B 1
H48A H 0.3931 0.6403 0.7306 0.093 Uiso 0.5 1 calc R U P B 1
H48B H 0.3679 0.7286 0.7556 0.093 Uiso 0.5 1 calc R U P B 1
C49A C 0.293(2) 0.689(2) 0.647(2) 0.065(8) Uani 0.5 1 d . . P B 1
H49A H 0.2779 0.7436 0.6223 0.098 Uiso 0.5 1 calc R U P B 1
H49B H 0.2546 0.6706 0.6683 0.098 Uiso 0.5 1 calc R U P B 1
H49C H 0.2961 0.6487 0.6088 0.098 Uiso 0.5 1 calc R U P B 1
C48B C 0.3713(13) 0.6961(12) 0.7115(11) 0.077(6) Uani 0.5 1 d . . P B 2
H48C H 0.4096 0.6792 0.7633 0.093 Uiso 0.5 1 calc R U P B 2
H48D H 0.3400 0.7412 0.7221 0.093 Uiso 0.5 1 calc R U P B 2
C49B C 0.318(2) 0.628(2) 0.689(2) 0.065(8) Uani 0.5 1 d . . P B 2
H49D H 0.3119 0.6098 0.6359 0.098 Uiso 0.5 1 calc R U P B 2
H49E H 0.2672 0.6448 0.6887 0.098 Uiso 0.5 1 calc R U P B 2
H49F H 0.3389 0.5814 0.7250 0.098 Uiso 0.5 1 calc R U P B 2
C50 C 0.3871(8) 0.8666(8) 0.5421(6) 0.038(3) Uani 1 1 d . . . . .
H50A H 0.3846 0.8065 0.5292 0.046 Uiso 1 1 calc R U . . .
H50B H 0.3355 0.8825 0.5429 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3993(13) 0.9145(10) 0.4778(8) 0.071(6) Uani 1 1 d . . . . .
H51A H 0.4411 0.8878 0.4645 0.085 Uiso 1 1 calc R U . . .
H51B H 0.4156 0.9722 0.4951 0.085 Uiso 1 1 calc R U . . .
C52 C 0.3201(16) 0.9153(16) 0.4041(10) 0.113(10) Uani 1 1 d . . . . .
H52A H 0.3077 0.8574 0.3848 0.135 Uiso 1 1 calc R U . . .
H52B H 0.2776 0.9343 0.4206 0.135 Uiso 1 1 calc R U . . .
C53 C 0.3200(13) 0.9656(14) 0.3426(15) 0.124(12) Uani 1 1 d . . . . .
H53A H 0.3125 1.0239 0.3539 0.187 Uiso 1 1 calc R U . . .
H53B H 0.2773 0.9484 0.2944 0.187 Uiso 1 1 calc R U . . .
H53C H 0.3702 0.9597 0.3362 0.187 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.025(12) . ?
Ir1 C24 2.030(13) . ?
Ir1 N13 2.033(10) . ?
Ir1 N12 2.058(10) . ?
Ir1 N36 2.149(10) . ?
Ir1 N25 2.167(9) . ?
Mo1 O1 1.690(8) . ?
Mo1 O2 1.743(9) . ?
Mo1 O3 1.952(8) . ?
Mo1 O4 1.958(8) . ?
Mo1 O5 2.103(7) . ?
Mo1 O5 2.402(7) 3_666 ?
Mo1 Mo4 3.2032(13) . ?
Mo1 Mo2 3.2177(14) . ?
Mo2 O6 1.694(8) . ?
Mo2 O7 1.707(8) . ?
Mo2 O8 1.910(9) . ?
Mo2 O4 1.990(8) . ?
Mo2 O5 2.367(7) . ?
Mo2 O3 2.386(7) 3_666 ?
Mo3 O10 1.709(10) . ?
Mo3 O9 1.710(10) . ?
Mo3 O8 1.918(9) . ?
Mo3 O11 1.939(8) . ?
Mo3 O2 2.268(9) 3_666 ?
Mo3 O5 2.473(7) . ?
Mo4 O13 1.705(8) . ?
Mo4 O12 1.707(8) . ?
Mo4 O11 1.891(8) . ?
Mo4 O3 1.999(7) . ?
Mo4 O5 2.309(7) . ?
Mo4 O4 2.362(7) 3_666 ?
O2 Mo3 2.268(9) 3_666 ?
O3 Mo2 2.386(7) 3_666 ?
O4 Mo4 2.362(7) 3_666 ?
O5 Mo1 2.401(7) 3_666 ?
C1 C2 1.398(18) . ?
C1 C6 1.428(16) . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.34(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.447(17) . ?
C7 N12 1.353(15) . ?
C7 C8 1.403(17) . ?
C8 C9 1.41(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(18) . ?
C10 H10 0.9500 . ?
C11 N12 1.352(15) . ?
C11 H11 0.9500 . ?
N13 C18 1.360(15) . ?
N13 C14 1.362(17) . ?
C14 C15 1.405(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.34(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.469(19) . ?
C19 C24 1.391(18) . ?
C19 C20 1.424(16) . ?
C20 C21 1.39(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(19) . ?
C23 H23 0.9500 . ?
N25 C26 1.361(14) . ?
N25 C30 1.368(15) . ?
C26 C27 1.331(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.402(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.470(17) . ?
C31 N36 1.370(14) . ?
C31 C32 1.400(17) . ?
C32 C33 1.355(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(17) . ?
C34 H34 0.9500 . ?
C35 N36 1.335(15) . ?
C35 H35 0.9500 . ?
N37 C42 1.510(16) . ?
N37 C50 1.518(14) . ?
N37 C38 1.520(17) . ?
N37 C46 1.526(15) . ?
C38 C39 1.541(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.528(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.501(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.487(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.504(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.52(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.509(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48B 1.50(3) . ?
C47 C48A 1.50(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48A C49A 1.48(4) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C48B C49B 1.42(3) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50 C51 1.503(19) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.58(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.40(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C24 85.8(4) . . ?
C1 Ir1 N13 92.8(4) . . ?
C24 Ir1 N13 79.9(5) . . ?
C1 Ir1 N12 80.5(4) . . ?
C24 Ir1 N12 93.1(5) . . ?
N13 Ir1 N12 170.7(4) . . ?
C1 Ir1 N36 174.2(4) . . ?
C24 Ir1 N36 99.5(4) . . ?
N13 Ir1 N36 90.6(4) . . ?
N12 Ir1 N36 96.6(4) . . ?
C1 Ir1 N25 97.8(4) . . ?
C24 Ir1 N25 176.1(4) . . ?
N13 Ir1 N25 98.3(4) . . ?
N12 Ir1 N25 89.1(3) . . ?
N36 Ir1 N25 77.1(4) . . ?
O1 Mo1 O2 104.4(4) . . ?
O1 Mo1 O3 102.3(4) . . ?
O2 Mo1 O3 96.5(4) . . ?
O1 Mo1 O4 100.6(4) . . ?
O2 Mo1 O4 95.2(4) . . ?
O3 Mo1 O4 150.9(3) . . ?
O1 Mo1 O5 100.3(4) . . ?
O2 Mo1 O5 155.3(3) . . ?
O3 Mo1 O5 78.9(3) . . ?
O4 Mo1 O5 79.4(3) . . ?
O1 Mo1 O5 175.5(4) . 3_666 ?
O2 Mo1 O5 79.9(3) . 3_666 ?
O3 Mo1 O5 78.6(3) . 3_666 ?
O4 Mo1 O5 77.3(3) . 3_666 ?
O5 Mo1 O5 75.5(3) . 3_666 ?
O1 Mo1 Mo4 92.0(3) . . ?
O2 Mo1 Mo4 132.8(3) . . ?
O3 Mo1 Mo4 36.3(2) . . ?
O4 Mo1 Mo4 125.4(2) . . ?
O5 Mo1 Mo4 46.0(2) . . ?
O5 Mo1 Mo4 86.13(17) 3_666 . ?
O1 Mo1 Mo2 90.3(3) . . ?
O2 Mo1 Mo2 130.9(3) . . ?
O3 Mo1 Mo2 126.2(2) . . ?
O4 Mo1 Mo2 35.7(2) . . ?
O5 Mo1 Mo2 47.3(2) . . ?
O5 Mo1 Mo2 85.66(18) 3_666 . ?
Mo4 Mo1 Mo2 92.12(4) . . ?
O6 Mo2 O7 104.1(4) . . ?
O6 Mo2 O8 101.9(4) . . ?
O7 Mo2 O8 101.3(4) . . ?
O6 Mo2 O4 97.5(4) . . ?
O7 Mo2 O4 101.5(4) . . ?
O8 Mo2 O4 145.3(4) . . ?
O6 Mo2 O5 95.2(3) . . ?
O7 Mo2 O5 160.5(3) . . ?
O8 Mo2 O5 77.3(3) . . ?
O4 Mo2 O5 72.6(3) . . ?
O6 Mo2 O3 164.8(4) . 3_666 ?
O7 Mo2 O3 88.9(3) . 3_666 ?
O8 Mo2 O3 82.9(3) . 3_666 ?
O4 Mo2 O3 71.7(3) . 3_666 ?
O5 Mo2 O3 71.6(2) . 3_666 ?
O6 Mo2 Mo1 86.1(3) . . ?
O7 Mo2 Mo1 136.5(3) . . ?
O8 Mo2 Mo1 118.0(3) . . ?
O4 Mo2 Mo1 35.1(2) . . ?
O5 Mo2 Mo1 40.78(18) . . ?
O3 Mo2 Mo1 78.96(19) 3_666 . ?
O10 Mo3 O9 105.3(6) . . ?
O10 Mo3 O8 98.7(4) . . ?
O9 Mo3 O8 101.3(4) . . ?
O10 Mo3 O11 97.2(4) . . ?
O9 Mo3 O11 103.8(4) . . ?
O8 Mo3 O11 145.4(4) . . ?
O10 Mo3 O2 163.3(5) . 3_666 ?
O9 Mo3 O2 91.4(5) . 3_666 ?
O8 Mo3 O2 78.5(3) . 3_666 ?
O11 Mo3 O2 77.4(3) . 3_666 ?
O10 Mo3 O5 93.8(4) . . ?
O9 Mo3 O5 160.9(5) . . ?
O8 Mo3 O5 74.5(3) . . ?
O11 Mo3 O5 74.0(3) . . ?
O2 Mo3 O5 69.5(3) 3_666 . ?
O13 Mo4 O12 104.8(4) . . ?
O13 Mo4 O11 100.4(4) . . ?
O12 Mo4 O11 99.2(4) . . ?
O13 Mo4 O3 99.5(4) . . ?
O12 Mo4 O3 100.3(4) . . ?
O11 Mo4 O3 147.4(3) . . ?
O13 Mo4 O5 97.3(3) . . ?
O12 Mo4 O5 157.8(3) . . ?
O11 Mo4 O5 78.9(3) . . ?
O3 Mo4 O5 73.2(3) . . ?
O13 Mo4 O4 167.7(3) . 3_666 ?
O12 Mo4 O4 85.8(3) . 3_666 ?
O11 Mo4 O4 83.6(3) . 3_666 ?
O3 Mo4 O4 72.1(3) . 3_666 ?
O5 Mo4 O4 72.0(3) . 3_666 ?
O13 Mo4 Mo1 88.9(3) . . ?
O12 Mo4 Mo1 135.6(3) . . ?
O11 Mo4 Mo1 119.9(2) . . ?
O3 Mo4 Mo1 35.3(2) . . ?
O5 Mo4 Mo1 40.97(18) . . ?
O4 Mo4 Mo1 79.08(18) 3_666 . ?
Mo1 O2 Mo3 119.6(4) . 3_666 ?
Mo1 O3 Mo4 108.3(4) . . ?
Mo1 O3 Mo2 110.3(3) . 3_666 ?
Mo4 O3 Mo2 103.1(3) . 3_666 ?
Mo1 O4 Mo2 109.2(3) . . ?
Mo1 O4 Mo4 110.1(3) . 3_666 ?
Mo2 O4 Mo4 104.2(3) . 3_666 ?
Mo1 O5 Mo4 93.0(3) . . ?
Mo1 O5 Mo2 91.9(3) . . ?
Mo4 O5 Mo2 162.8(3) . . ?
Mo1 O5 Mo1 104.5(3) . 3_666 ?
Mo4 O5 Mo1 97.8(3) . 3_666 ?
Mo2 O5 Mo1 96.9(3) . 3_666 ?
Mo1 O5 Mo3 164.4(3) . . ?
Mo4 O5 Mo3 85.6(2) . . ?
Mo2 O5 Mo3 85.2(2) . . ?
Mo1 O5 Mo3 91.0(2) 3_666 . ?
Mo2 O8 Mo3 117.9(5) . . ?
Mo4 O11 Mo3 116.2(4) . . ?
C2 C1 C6 117.3(11) . . ?
C2 C1 Ir1 128.9(9) . . ?
C6 C1 Ir1 113.8(8) . . ?
C3 C2 C1 120.6(13) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 121.8(14) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 120.6(13) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.7(13) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 120.8(12) . . ?
C5 C6 C7 124.5(12) . . ?
C1 C6 C7 114.7(10) . . ?
N12 C7 C8 119.9(12) . . ?
N12 C7 C6 116.0(10) . . ?
C8 C7 C6 124.0(11) . . ?
C7 C8 C9 119.6(12) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 119.2(12) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 118.2(12) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N12 C11 C10 123.2(11) . . ?
N12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C11 N12 C7 119.8(10) . . ?
C11 N12 Ir1 125.2(8) . . ?
C7 N12 Ir1 114.9(8) . . ?
C18 N13 C14 116.3(11) . . ?
C18 N13 Ir1 117.1(9) . . ?
C14 N13 Ir1 126.1(8) . . ?
N13 C14 C15 124.1(12) . . ?
N13 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C16 C15 C14 117.0(13) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C17 C16 C15 120.4(12) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.0(13) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
N13 C18 C17 121.1(13) . . ?
N13 C18 C19 111.7(10) . . ?
C17 C18 C19 127.1(12) . . ?
C24 C19 C20 120.5(13) . . ?
C24 C19 C18 117.1(11) . . ?
C20 C19 C18 122.4(12) . . ?
C21 C20 C19 118.8(13) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 119.9(12) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.4(14) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.3(13) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 118.9(12) . . ?
C23 C24 Ir1 127.8(10) . . ?
C19 C24 Ir1 113.3(10) . . ?
C26 N25 C30 118.8(10) . . ?
C26 N25 Ir1 126.6(8) . . ?
C30 N25 Ir1 114.5(8) . . ?
C27 C26 N25 122.5(11) . . ?
C27 C26 H26 118.7 . . ?
N25 C26 H26 118.7 . . ?
C26 C27 C28 120.2(12) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 119.4(11) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 119.1(12) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N25 C30 C29 119.9(11) . . ?
N25 C30 C31 116.8(10) . . ?
C29 C30 C31 123.2(11) . . ?
N36 C31 C32 119.4(11) . . ?
N36 C31 C30 116.0(10) . . ?
C32 C31 C30 124.6(11) . . ?
C33 C32 C31 119.8(12) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 119.6(12) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 119.6(12) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
N36 C35 C34 121.7(12) . . ?
N36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 N36 C31 119.8(10) . . ?
C35 N36 Ir1 124.8(8) . . ?
C31 N36 Ir1 115.5(8) . . ?
C42 N37 C50 112.5(10) . . ?
C42 N37 C38 108.7(10) . . ?
C50 N37 C38 107.9(10) . . ?
C42 N37 C46 109.4(9) . . ?
C50 N37 C46 107.1(9) . . ?
C38 N37 C46 111.3(10) . . ?
N37 C38 C39 116.2(10) . . ?
N37 C38 H38A 108.2 . . ?
C39 C38 H38A 108.2 . . ?
N37 C38 H38B 108.2 . . ?
C39 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
C40 C39 C38 107.0(11) . . ?
C40 C39 H39A 110.3 . . ?
C38 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
C38 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C41 C40 C39 111.3(12) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N37 116.3(11) . . ?
C43 C42 H42A 108.2 . . ?
N37 C42 H42A 108.2 . . ?
C43 C42 H42B 108.2 . . ?
N37 C42 H42B 108.2 . . ?
H42A C42 H42B 107.4 . . ?
C42 C43 C44 111.1(12) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 112.9(14) . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
C45 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N37 113.7(11) . . ?
C47 C46 H46A 108.8 . . ?
N37 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
N37 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48B C47 C46 114.6(16) . . ?
C48A C47 C46 114.6(16) . . ?
C48A C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48A C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C49A C48A C47 103.8(18) . . ?
C49A C48A H48A 111.0 . . ?
C47 C48A H48A 111.0 . . ?
C49A C48A H48B 111.0 . . ?
C47 C48A H48B 111.0 . . ?
H48A C48A H48B 109.0 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C49B C48B C47 134(2) . . ?
C49B C48B H48C 103.7 . . ?
C47 C48B H48C 103.7 . . ?
C49B C48B H48D 103.7 . . ?
C47 C48B H48D 103.7 . . ?
H48C C48B H48D 105.4 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C51 C50 N37 116.2(12) . . ?
C51 C50 H50A 108.2 . . ?
N37 C50 H50A 108.2 . . ?
C51 C50 H50B 108.2 . . ?
N37 C50 H50B 108.2 . . ?
H50A C50 H50B 107.4 . . ?
C50 C51 C52 108.8(16) . . ?
C50 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C53 C52 C51 115(2) . . ?
C53 C52 H52A 108.5 . . ?
C51 C52 H52A 108.5 . . ?
C53 C52 H52B 108.5 . . ?
C51 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_refine_diff_density_max         3.494
_refine_diff_density_min         -3.025
_refine_diff_density_rms         0.318


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ir4Mo8O26
_database_code_depnum_ccdc_archive 'CCDC 1505015'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H96 Ir4 Mo8 N16 O26'
_chemical_formula_weight         3810.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.372(4)
_cell_length_b                   13.8234(12)
_cell_length_c                   29.806(3)
_cell_angle_alpha                90
_cell_angle_beta                 125.343(4)
_cell_angle_gamma                90
_cell_volume                     13232(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      24.42

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             7312
_exptl_transmission_factor_min   0.5672
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.809
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2014/5)'
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110893
_diffrn_reflns_av_unetI/netI     0.1945
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         25.131
_diffrn_reflns_theta_full        25.131
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             11621
_reflns_number_gt                6663
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+1956.9396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11621
_refine_ls_number_parameters     820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0941
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.2007
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.57147(3) 0.64978(7) 0.18568(4) 0.0445(3) Uani 1 1 d . . . . .
Ir2 Ir 0.64082(3) 0.84660(8) 0.62746(4) 0.0474(3) Uani 1 1 d . . . . .
Mo1 Mo 0.75493(6) 0.15756(16) 0.54811(8) 0.0448(5) Uani 1 1 d . . . . .
Mo2 Mo 0.66530(6) 0.33661(16) 0.48845(8) 0.0455(5) Uani 1 1 d . . . . .
Mo3 Mo 0.75963(7) 0.42198(17) 0.58529(10) 0.0549(6) Uani 1 1 d . . . . .
Mo4 Mo 0.84520(7) 0.33508(18) 0.59969(9) 0.0553(6) Uani 1 1 d . . . . .
O1 O 0.7582(6) 0.0727(13) 0.5925(7) 0.070(5) Uani 1 1 d . . . . .
O2 O 0.7236(5) 0.1117(12) 0.4793(6) 0.049(4) Uani 1 1 d . . . . .
O3 O 0.7325(4) 0.2683(11) 0.5533(6) 0.047(4) Uani 1 1 d . . . . .
O4 O 0.8056(5) 0.1820(11) 0.5663(7) 0.050(4) Uani 1 1 d . . . . .
O5 O 0.6530(5) 0.3270(13) 0.5340(7) 0.062(5) Uani 1 1 d . . . . .
O6 O 0.6243(5) 0.3979(15) 0.4357(7) 0.072(6) Uani 1 1 d . . . . .
O7 O 0.7045(4) 0.4364(12) 0.5177(6) 0.051(4) Uani 1 1 d . . . . .
O8 O 0.7489(6) 0.4219(15) 0.6325(7) 0.071(6) Uani 1 1 d . . . . .
O9 O 0.7776(5) 0.5346(13) 0.5884(8) 0.070(5) Uani 1 1 d . . . . .
O10 O 0.8101(5) 0.3497(13) 0.6235(6) 0.053(4) Uani 1 1 d . . . . .
O11 O 0.8636(6) 0.4500(14) 0.6069(8) 0.072(6) Uani 1 1 d . . . . .
O12 O 0.8449(5) 0.2947(13) 0.5394(6) 0.054(4) Uani 1 1 d . . . . .
O13 O 0.8863(5) 0.2699(17) 0.6537(7) 0.082(6) Uani 1 1 d . . . . .
N1 N 0.6202(5) 0.6085(15) 0.1863(7) 0.048(5) Uani 1 1 d . . . . .
C2 C 0.6518(7) 0.5517(16) 0.2227(10) 0.048(6) Uani 1 1 d . . . . .
H2 H 0.6509 0.5244 0.2505 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6867(7) 0.5300(18) 0.2218(10) 0.054(6) Uani 1 1 d . . . . .
H3 H 0.7094 0.4959 0.2505 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6861(8) 0.561(2) 0.1775(11) 0.065(8) Uani 1 1 d . . . . .
H4 H 0.7085 0.5490 0.1756 0.078 Uiso 1 1 calc R U . . .
C5 C 0.6514(8) 0.610(2) 0.1361(11) 0.062(7) Uani 1 1 d . . . . .
H5 H 0.6492 0.6270 0.1043 0.074 Uiso 1 1 calc R U . . .
C6 C 0.6199(6) 0.6332(14) 0.1416(10) 0.041(6) Uani 1 1 d . . . . .
C7 C 0.5821(8) 0.685(2) 0.1003(10) 0.055(7) Uani 1 1 d . . . . .
C8 C 0.5752(10) 0.726(3) 0.0511(13) 0.086(10) Uani 1 1 d . . . . .
H8 H 0.5949 0.7165 0.0437 0.103 Uiso 1 1 calc R U . . .
C9 C 0.5400(10) 0.778(2) 0.0152(14) 0.079(9) Uani 1 1 d . . . . .
H9 H 0.5352 0.8023 -0.0172 0.095 Uiso 1 1 calc R U . . .
C10 C 0.5113(9) 0.795(2) 0.0281(11) 0.069(9) Uani 1 1 d . . . . .
H10 H 0.4874 0.8314 0.0043 0.083 Uiso 1 1 calc R U . . .
C11 C 0.5181(7) 0.759(2) 0.0749(10) 0.060(7) Uani 1 1 d . . . . .
H11 H 0.4987 0.7713 0.0825 0.072 Uiso 1 1 calc R U . . .
C12 C 0.5530(7) 0.7030(17) 0.1122(9) 0.043(6) Uani 1 1 d . . . . .
C13 C 0.5344(8) 0.5343(19) 0.1477(9) 0.050(6) Uani 1 1 d . . . . .
C14 C 0.5447(10) 0.450(2) 0.1368(13) 0.076(9) Uani 1 1 d . . . . .
H14 H 0.5708 0.4451 0.1433 0.092 Uiso 1 1 calc R U . . .
C15 C 0.5174(11) 0.3668(19) 0.1152(13) 0.080(10) Uani 1 1 d . . . . .
H15 H 0.5255 0.3094 0.1077 0.096 Uiso 1 1 calc R U . . .
C16 C 0.4790(10) 0.375(2) 0.1064(15) 0.089(11) Uani 1 1 d . . . . .
H16 H 0.4600 0.3244 0.0929 0.107 Uiso 1 1 calc R U . . .
C17 C 0.4710(11) 0.466(2) 0.1192(15) 0.089(11) Uani 1 1 d . . . . .
H17 H 0.4450 0.4730 0.1126 0.107 Uiso 1 1 calc R U . . .
C18 C 0.4957(8) 0.543(2) 0.1396(11) 0.061(8) Uani 1 1 d . . . . .
C19 C 0.4875(8) 0.631(2) 0.1527(11) 0.065(8) Uani 1 1 d . . . . .
C20 C 0.4472(8) 0.664(3) 0.1369(14) 0.090(11) Uani 1 1 d . . . . .
H20 H 0.4243 0.6230 0.1173 0.108 Uiso 1 1 calc R U . . .
C21 C 0.4428(12) 0.758(3) 0.1512(16) 0.090(11) Uani 1 1 d . . . . .
H21 H 0.4170 0.7781 0.1423 0.108 Uiso 1 1 calc R U . . .
C22 C 0.4753(10) 0.817(3) 0.1776(15) 0.093(11) Uani 1 1 d . . . . .
H22 H 0.4726 0.8796 0.1871 0.111 Uiso 1 1 calc R U . . .
C23 C 0.5141(8) 0.7841(17) 0.1907(11) 0.060(7) Uani 1 1 d . . . . .
H23 H 0.5370 0.8252 0.2099 0.072 Uiso 1 1 calc R U . . .
N24 N 0.5193(6) 0.6989(18) 0.1773(8) 0.057(6) Uani 1 1 d . . . . .
N25 N 0.6002(6) 0.6000(14) 0.2696(8) 0.045(5) Uani 1 1 d . . . . .
C26 C 0.5990(9) 0.5127(19) 0.2846(10) 0.062(7) Uani 1 1 d . . . . .
H26 H 0.5825 0.4665 0.2579 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6217(10) 0.487(2) 0.3397(12) 0.076(9) Uani 1 1 d . . . . .
H27 H 0.6197 0.4256 0.3508 0.092 Uiso 1 1 calc R U . . .
C28 C 0.6484(10) 0.559(2) 0.3784(14) 0.078(9) Uani 1 1 d . . . . .
H28 H 0.6660 0.5434 0.4155 0.093 Uiso 1 1 calc R U . . .
C29 C 0.6487(7) 0.647(2) 0.3632(10) 0.052(6) Uani 1 1 d . . . . .
H29 H 0.6652 0.6937 0.3894 0.062 Uiso 1 1 calc R U . . .
C30 C 0.6243(6) 0.6709(18) 0.3078(9) 0.043(6) Uani 1 1 d . . . . .
C31 C 0.6255(7) 0.7688(15) 0.2886(9) 0.036(5) Uani 1 1 d . . . . .
C32 C 0.6398(7) 0.851(2) 0.3191(10) 0.052(6) Uani 1 1 d . . . . .
H32 H 0.6520 0.8467 0.3567 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6369(7) 0.937(2) 0.2971(13) 0.070(9) Uani 1 1 d . . . . .
H33 H 0.6468 0.9927 0.3188 0.085 Uiso 1 1 calc R U . . .
C34 C 0.6189(8) 0.942(2) 0.2415(12) 0.071(9) Uani 1 1 d . . . . .
H34 H 0.6164 1.0012 0.2249 0.085 Uiso 1 1 calc R U . . .
C35 C 0.6047(7) 0.859(2) 0.2113(10) 0.056(7) Uani 1 1 d . . . . .
H35 H 0.5939 0.8633 0.1741 0.067 Uiso 1 1 calc R U . . .
N36 N 0.6053(6) 0.7739(12) 0.2306(8) 0.047(5) Uani 1 1 d . . . . .
C37 C 0.5913(7) 0.8872(19) 0.6268(10) 0.049(6) Uani 1 1 d . . . . .
C38 C 0.5582(8) 0.9453(16) 0.5915(11) 0.066(9) Uani 1 1 d . . . . .
H38 H 0.5569 0.9754 0.5627 0.080 Uiso 1 1 calc R U . . .
C39 C 0.5264(8) 0.960(2) 0.5983(15) 0.086(12) Uani 1 1 d . . . . .
H39 H 0.5045 1.0003 0.5736 0.103 Uiso 1 1 calc R U . . .
C40 C 0.5259(10) 0.919(2) 0.6382(16) 0.074(9) Uani 1 1 d . . . . .
H40 H 0.5054 0.9364 0.6430 0.089 Uiso 1 1 calc R U . . .
C41 C 0.5564(8) 0.851(3) 0.6733(11) 0.075(9) Uani 1 1 d . . . . .
H41 H 0.5557 0.8166 0.6996 0.089 Uiso 1 1 calc R U . . .
C42 C 0.5887(6) 0.8381(18) 0.6653(10) 0.048(6) Uani 1 1 d . . . . .
C43 C 0.6249(9) 0.780(2) 0.7064(11) 0.063(7) Uani 1 1 d . . . . .
C44 C 0.6322(10) 0.737(2) 0.7520(12) 0.080(9) Uani 1 1 d . . . . .
H44 H 0.6115 0.7381 0.7580 0.096 Uiso 1 1 calc R U . . .
C45 C 0.6696(12) 0.694(3) 0.7900(14) 0.099(12) Uani 1 1 d . . . . .
H45 H 0.6736 0.6641 0.8208 0.119 Uiso 1 1 calc R U . . .
C46 C 0.6997(11) 0.693(2) 0.7831(13) 0.080(10) Uani 1 1 d . . . . .
H46 H 0.7257 0.6673 0.8098 0.096 Uiso 1 1 calc R U . . .
C47 C 0.6914(9) 0.732(2) 0.7341(12) 0.076(9) Uani 1 1 d . . . . .
H47 H 0.7111 0.7261 0.7265 0.092 Uiso 1 1 calc R U . . .
N48 N 0.6546(6) 0.7785(14) 0.6975(7) 0.047(5) Uani 1 1 d . . . . .
N49 N 0.6200(7) 0.7115(15) 0.5832(8) 0.059(6) Uani 1 1 d . . . . .
C50 C 0.5823(8) 0.671(2) 0.5613(14) 0.077(9) Uani 1 1 d . . . . .
H50 H 0.5641 0.7002 0.5677 0.092 Uiso 1 1 calc R U . . .
C51 C 0.5701(10) 0.590(3) 0.5308(13) 0.090(11) Uani 1 1 d . . . . .
H51 H 0.5433 0.5657 0.5149 0.108 Uiso 1 1 calc R U . . .
C52 C 0.5970(12) 0.542(2) 0.5230(14) 0.089(10) Uani 1 1 d . . . . .
H52 H 0.5894 0.4852 0.5029 0.106 Uiso 1 1 calc R U . . .
C53 C 0.6356(10) 0.583(2) 0.5461(14) 0.085(10) Uani 1 1 d . . . . .
H53 H 0.6546 0.5545 0.5413 0.103 Uiso 1 1 calc R U . . .
C54 C 0.6459(9) 0.6656(19) 0.5758(11) 0.059(7) Uani 1 1 d . . . . .
C55 C 0.6862(9) 0.710(2) 0.6008(11) 0.072(9) Uani 1 1 d . . . . .
C56 C 0.7174(10) 0.683(2) 0.5943(14) 0.075(9) Uani 1 1 d . . . . .
H56 H 0.7127 0.6294 0.5726 0.090 Uiso 1 1 calc R U . . .
C57 C 0.7537(9) 0.730(2) 0.6179(15) 0.095(12) Uani 1 1 d . . . . .
H57 H 0.7748 0.7049 0.6161 0.114 Uiso 1 1 calc R U . . .
C58 C 0.7598(10) 0.819(2) 0.6453(13) 0.077(9) Uani 1 1 d . . . . .
H58 H 0.7838 0.8563 0.6604 0.092 Uiso 1 1 calc R U . . .
C59 C 0.7271(8) 0.846(2) 0.6476(13) 0.076(9) Uani 1 1 d . . . . .
H59 H 0.7299 0.9020 0.6667 0.091 Uiso 1 1 calc R U . . .
N60 N 0.6933(6) 0.7985(18) 0.6254(10) 0.086(9) Uani 1 1 d . . . . .
N61 N 0.6237(6) 0.9295(14) 0.5600(9) 0.048(5) Uani 1 1 d . . . . .
C62 C 0.6010(9) 0.897(2) 0.5095(11) 0.065(8) Uani 1 1 d . . . . .
H62 H 0.5920 0.8328 0.5028 0.079 Uiso 1 1 calc R U . . .
C63 C 0.5901(9) 0.959(2) 0.4652(13) 0.074(8) Uani 1 1 d . . . . .
H63 H 0.5745 0.9337 0.4297 0.089 Uiso 1 1 calc R U . . .
C64 C 0.6016(10) 1.051(2) 0.4728(14) 0.079(9) Uani 1 1 d . . . . .
H64 H 0.5940 1.0929 0.4439 0.095 Uiso 1 1 calc R U . . .
C65 C 0.6260(9) 1.081(3) 0.5280(14) 0.089(11) Uani 1 1 d . . . . .
H65 H 0.6341 1.1457 0.5353 0.106 Uiso 1 1 calc R U . . .
C66 C 0.6382(8) 1.0242(17) 0.5700(11) 0.054(7) Uani 1 1 d . . . . .
C67 C 0.6612(8) 1.050(2) 0.6298(11) 0.060(7) Uani 1 1 d . . . . .
C68 C 0.6783(9) 1.140(2) 0.6479(16) 0.084(10) Uani 1 1 d . . . . .
H68 H 0.6747 1.1884 0.6237 0.101 Uiso 1 1 calc R U . . .
C69 C 0.7015(10) 1.156(3) 0.7043(16) 0.103(13) Uani 1 1 d . . . . .
H69 H 0.7127 1.2174 0.7181 0.124 Uiso 1 1 calc R U . . .
C70 C 0.7083(9) 1.082(2) 0.7409(14) 0.082(10) Uani 1 1 d . . . . .
H70 H 0.7245 1.0946 0.7785 0.099 Uiso 1 1 calc R U . . .
C71 C 0.6909(8) 0.9900(19) 0.7213(12) 0.062(8) Uani 1 1 d . . . . .
H71 H 0.6952 0.9405 0.7452 0.075 Uiso 1 1 calc R U . . .
C72 C 0.6665(6) 0.9753(15) 0.6631(10) 0.040(5) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 1.990(19) . ?
Ir1 C12 2.01(2) . ?
Ir1 C13 2.01(2) . ?
Ir1 N24 2.038(19) . ?
Ir1 N36 2.109(17) . ?
Ir1 N25 2.177(19) . ?
Ir2 C37 2.02(2) . ?
Ir2 C72 2.02(2) . ?
Ir2 N48 2.055(19) . ?
Ir2 N61 2.059(19) . ?
Ir2 N49 2.16(2) . ?
Ir2 N60 2.20(2) . ?
Mo1 O1 1.715(17) . ?
Mo1 O4 1.770(15) . ?
Mo1 O2 1.789(15) . ?
Mo1 O3 1.818(15) . ?
Mo2 O5 1.688(13) . ?
Mo2 O6 1.691(17) . ?
Mo2 O7 1.869(17) . ?
Mo2 O12 1.939(18) 7_656 ?
Mo2 O3 2.390(14) . ?
Mo2 O4 2.492(16) 7_656 ?
Mo3 O8 1.689(15) . ?
Mo3 O9 1.690(18) . ?
Mo3 O10 1.904(16) . ?
Mo3 O7 1.936(15) . ?
Mo3 O3 2.320(16) . ?
Mo3 O2 2.417(15) 7_656 ?
Mo4 O11 1.708(19) . ?
Mo4 O13 1.73(2) . ?
Mo4 O12 1.876(16) . ?
Mo4 O10 1.895(15) . ?
Mo4 O2 2.458(15) 7_656 ?
Mo4 O4 2.472(15) . ?
O2 Mo3 2.417(15) 7_656 ?
O2 Mo4 2.458(15) 7_656 ?
O4 Mo2 2.492(16) 7_656 ?
O12 Mo2 1.939(18) 7_656 ?
N1 C2 1.33(3) . ?
N1 C6 1.37(3) . ?
C2 C3 1.42(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.37(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.38(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.38(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.46(3) . ?
C7 C12 1.40(3) . ?
C7 C8 1.45(4) . ?
C8 C9 1.37(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.41(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.36(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(3) . ?
C11 H11 0.9300 . ?
C13 C14 1.33(4) . ?
C13 C18 1.40(4) . ?
C14 C15 1.45(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.38(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.40(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.33(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.38(4) . ?
C19 N24 1.38(3) . ?
C19 C20 1.44(4) . ?
C20 C21 1.41(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.33(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.42(4) . ?
C22 H22 0.9300 . ?
C23 N24 1.30(3) . ?
C23 H23 0.9300 . ?
N25 C26 1.30(3) . ?
N25 C30 1.38(3) . ?
C26 C27 1.39(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.43(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.29(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.39(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.48(3) . ?
C31 C32 1.36(3) . ?
C31 N36 1.43(3) . ?
C32 C33 1.34(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.38(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.37(4) . ?
C34 H34 0.9300 . ?
C35 N36 1.30(3) . ?
C35 H35 0.9300 . ?
C37 C38 1.36(3) . ?
C37 C42 1.39(3) . ?
C38 C39 1.39(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.33(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.41(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.43(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.47(4) . ?
C43 N48 1.34(3) . ?
C43 C44 1.35(4) . ?
C44 C45 1.37(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.31(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.41(4) . ?
C46 H46 0.9300 . ?
C47 N48 1.37(3) . ?
C47 H47 0.9300 . ?
N49 C54 1.32(3) . ?
N49 C50 1.35(3) . ?
C50 C51 1.35(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.37(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.38(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.35(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.45(4) . ?
C55 N60 1.37(4) . ?
C55 C56 1.40(4) . ?
C56 C57 1.34(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.42(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.38(4) . ?
C58 H58 0.9300 . ?
C59 N60 1.27(3) . ?
C59 H59 0.9300 . ?
N61 C62 1.31(3) . ?
N61 C66 1.39(3) . ?
C62 C63 1.41(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.34(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.40(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.31(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.51(4) . ?
C67 C68 1.37(4) . ?
C67 C72 1.37(3) . ?
C68 C69 1.39(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.40(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.41(4) . ?
C70 H70 0.9300 . ?
C71 C72 1.43(3) . ?
C71 H71 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 C12 81.6(9) . . ?
N1 Ir1 C13 99.2(10) . . ?
C12 Ir1 C13 89.4(9) . . ?
N1 Ir1 N24 173.9(8) . . ?
C12 Ir1 N24 92.4(9) . . ?
C13 Ir1 N24 81.0(11) . . ?
N1 Ir1 N36 88.6(8) . . ?
C12 Ir1 N36 95.3(8) . . ?
C13 Ir1 N36 171.4(9) . . ?
N24 Ir1 N36 91.6(9) . . ?
N1 Ir1 N25 92.4(7) . . ?
C12 Ir1 N25 171.9(8) . . ?
C13 Ir1 N25 97.0(8) . . ?
N24 Ir1 N25 93.6(7) . . ?
N36 Ir1 N25 79.1(7) . . ?
C37 Ir2 C72 87.0(9) . . ?
C37 Ir2 N48 79.9(9) . . ?
C72 Ir2 N48 96.4(9) . . ?
C37 Ir2 N61 93.8(9) . . ?
C72 Ir2 N61 78.7(9) . . ?
N48 Ir2 N61 172.3(8) . . ?
C37 Ir2 N49 102.2(9) . . ?
C72 Ir2 N49 169.4(9) . . ?
N48 Ir2 N49 90.5(8) . . ?
N61 Ir2 N49 95.2(8) . . ?
C37 Ir2 N60 177.7(9) . . ?
C72 Ir2 N60 95.1(8) . . ?
N48 Ir2 N60 100.8(9) . . ?
N61 Ir2 N60 85.7(9) . . ?
N49 Ir2 N60 75.6(9) . . ?
O1 Mo1 O4 109.0(8) . . ?
O1 Mo1 O2 109.6(8) . . ?
O4 Mo1 O2 109.1(7) . . ?
O1 Mo1 O3 109.6(8) . . ?
O4 Mo1 O3 109.2(7) . . ?
O2 Mo1 O3 110.4(7) . . ?
O5 Mo2 O6 102.9(9) . . ?
O5 Mo2 O7 103.1(8) . . ?
O6 Mo2 O7 98.7(9) . . ?
O5 Mo2 O12 100.7(8) . 7_656 ?
O6 Mo2 O12 102.8(9) . 7_656 ?
O7 Mo2 O12 143.3(6) . 7_656 ?
O5 Mo2 O3 91.0(7) . . ?
O6 Mo2 O3 164.8(7) . . ?
O7 Mo2 O3 71.6(6) . . ?
O12 Mo2 O3 80.5(6) 7_656 . ?
O5 Mo2 O4 166.4(8) . 7_656 ?
O6 Mo2 O4 89.8(7) . 7_656 ?
O7 Mo2 O4 79.1(6) . 7_656 ?
O12 Mo2 O4 71.6(6) 7_656 7_656 ?
O3 Mo2 O4 77.0(5) . 7_656 ?
O8 Mo3 O9 104.7(10) . . ?
O8 Mo3 O10 100.3(8) . . ?
O9 Mo3 O10 101.1(8) . . ?
O8 Mo3 O7 101.4(8) . . ?
O9 Mo3 O7 98.2(8) . . ?
O10 Mo3 O7 146.1(7) . . ?
O8 Mo3 O3 93.7(8) . . ?
O9 Mo3 O3 160.7(8) . . ?
O10 Mo3 O3 80.7(6) . . ?
O7 Mo3 O3 72.2(6) . . ?
O8 Mo3 O2 168.8(8) . 7_656 ?
O9 Mo3 O2 85.5(7) . 7_656 ?
O10 Mo3 O2 72.8(6) . 7_656 ?
O7 Mo3 O2 81.3(6) . 7_656 ?
O3 Mo3 O2 76.6(5) . 7_656 ?
O11 Mo4 O13 105.4(10) . . ?
O11 Mo4 O12 99.4(8) . . ?
O13 Mo4 O12 102.7(8) . . ?
O11 Mo4 O10 101.7(8) . . ?
O13 Mo4 O10 101.5(8) . . ?
O12 Mo4 O10 142.2(7) . . ?
O11 Mo4 O2 89.7(8) . 7_656 ?
O13 Mo4 O2 164.6(8) . 7_656 ?
O12 Mo4 O2 77.2(6) . 7_656 ?
O10 Mo4 O2 71.9(6) . 7_656 ?
O11 Mo4 O4 166.1(8) . . ?
O13 Mo4 O4 87.8(8) . . ?
O12 Mo4 O4 73.0(6) . . ?
O10 Mo4 O4 79.3(6) . . ?
O2 Mo4 O4 77.4(5) 7_656 . ?
Mo1 O2 Mo3 131.0(8) . 7_656 ?
Mo1 O2 Mo4 129.8(8) . 7_656 ?
Mo3 O2 Mo4 87.2(5) 7_656 7_656 ?
Mo1 O3 Mo3 132.5(7) . . ?
Mo1 O3 Mo2 129.0(8) . . ?
Mo3 O3 Mo2 90.1(5) . . ?
Mo1 O4 Mo4 128.6(8) . . ?
Mo1 O4 Mo2 130.1(8) . 7_656 ?
Mo4 O4 Mo2 86.0(5) . 7_656 ?
Mo2 O7 Mo3 122.4(9) . . ?
Mo4 O10 Mo3 124.5(8) . . ?
Mo4 O12 Mo2 125.0(8) . 7_656 ?
C2 N1 C6 115(2) . . ?
C2 N1 Ir1 128.0(16) . . ?
C6 N1 Ir1 117.1(14) . . ?
N1 C2 C3 124(2) . . ?
N1 C2 H2 117.8 . . ?
C3 C2 H2 117.8 . . ?
C4 C3 C2 118(2) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 118(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C6 120(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N1 C6 C5 124(2) . . ?
N1 C6 C7 111.8(19) . . ?
C5 C6 C7 124(2) . . ?
C12 C7 C8 119(2) . . ?
C12 C7 C6 117(2) . . ?
C8 C7 C6 123(2) . . ?
C9 C8 C7 121(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 120(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 123(3) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C7 118(2) . . ?
C11 C12 Ir1 129.8(19) . . ?
C7 C12 Ir1 112.1(17) . . ?
C14 C13 C18 119(3) . . ?
C14 C13 Ir1 127(2) . . ?
C18 C13 Ir1 113.1(19) . . ?
C13 C14 C15 123(3) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 118(3) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C17 115(3) . . ?
C15 C16 H16 122.7 . . ?
C17 C16 H16 122.7 . . ?
C18 C17 C16 129(3) . . ?
C18 C17 H17 115.7 . . ?
C16 C17 H17 115.7 . . ?
C17 C18 C19 128(3) . . ?
C17 C18 C13 116(3) . . ?
C19 C18 C13 116(2) . . ?
C18 C19 N24 118(2) . . ?
C18 C19 C20 125(3) . . ?
N24 C19 C20 117(3) . . ?
C21 C20 C19 120(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 118(3) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
N24 C23 C22 123(3) . . ?
N24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 N24 C19 121(2) . . ?
C23 N24 Ir1 126.3(19) . . ?
C19 N24 Ir1 112.3(19) . . ?
C26 N25 C30 121(2) . . ?
C26 N25 Ir1 126.3(17) . . ?
C30 N25 Ir1 112.1(15) . . ?
N25 C26 C27 121(3) . . ?
N25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 116(3) . . ?
C26 C27 H27 121.8 . . ?
C28 C27 H27 121.8 . . ?
C29 C28 C27 122(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 120(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
N25 C30 C29 119(2) . . ?
N25 C30 C31 119.4(19) . . ?
C29 C30 C31 122(2) . . ?
C32 C31 N36 120(2) . . ?
C32 C31 C30 127(2) . . ?
N36 C31 C30 113.2(17) . . ?
C33 C32 C31 122(2) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 118(3) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C35 C34 C33 119(3) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
N36 C35 C34 125(2) . . ?
N36 C35 H35 117.6 . . ?
C34 C35 H35 117.6 . . ?
C35 N36 C31 115.8(19) . . ?
C35 N36 Ir1 127.6(17) . . ?
C31 N36 Ir1 115.7(13) . . ?
C38 C37 C42 116(2) . . ?
C38 C37 Ir2 131(2) . . ?
C42 C37 Ir2 112.9(17) . . ?
C37 C38 C39 121(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 123(3) . . ?
C40 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
C39 C40 C41 120(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 115(3) . . ?
C40 C41 H41 122.7 . . ?
C42 C41 H41 122.7 . . ?
C37 C42 C41 125(3) . . ?
C37 C42 C43 117(2) . . ?
C41 C42 C43 117(2) . . ?
N48 C43 C44 119(3) . . ?
N48 C43 C42 112(2) . . ?
C44 C43 C42 128(3) . . ?
C43 C44 C45 122(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C46 C45 C44 120(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 118(3) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 H46 121.0 . . ?
N48 C47 C46 121(3) . . ?
N48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C43 N48 C47 119(2) . . ?
C43 N48 Ir2 116.5(17) . . ?
C47 N48 Ir2 124(2) . . ?
C54 N49 C50 117(2) . . ?
C54 N49 Ir2 117.5(17) . . ?
C50 N49 Ir2 125(2) . . ?
C51 C50 N49 122(3) . . ?
C51 C50 H50 118.9 . . ?
N49 C50 H50 118.9 . . ?
C50 C51 C52 120(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 117(3) . . ?
C51 C52 H52 121.5 . . ?
C53 C52 H52 121.5 . . ?
C54 C53 C52 120(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
N49 C54 C53 123(3) . . ?
N49 C54 C55 116(2) . . ?
C53 C54 C55 121(3) . . ?
N60 C55 C56 113(3) . . ?
N60 C55 C54 119(3) . . ?
C56 C55 C54 127(3) . . ?
C57 C56 C55 123(3) . . ?
C57 C56 H56 118.3 . . ?
C55 C56 H56 118.3 . . ?
C56 C57 C58 120(3) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 114(3) . . ?
C59 C58 H58 122.9 . . ?
C57 C58 H58 122.9 . . ?
N60 C59 C58 124(3) . . ?
N60 C59 H59 117.9 . . ?
C58 C59 H59 117.9 . . ?
C59 N60 C55 124(3) . . ?
C59 N60 Ir2 123.0(19) . . ?
C55 N60 Ir2 112.5(19) . . ?
C62 N61 C66 120(2) . . ?
C62 N61 Ir2 123.4(19) . . ?
C66 N61 Ir2 117.0(18) . . ?
N61 C62 C63 120(3) . . ?
N61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 122(3) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C65 115(3) . . ?
C63 C64 H64 122.7 . . ?
C65 C64 H64 122.7 . . ?
C66 C65 C64 125(3) . . ?
C66 C65 H65 117.7 . . ?
C64 C65 H65 117.7 . . ?
C65 C66 N61 119(3) . . ?
C65 C66 C67 129(3) . . ?
N61 C66 C67 112(2) . . ?
C68 C67 C72 125(3) . . ?
C68 C67 C66 121(3) . . ?
C72 C67 C66 114(2) . . ?
C67 C68 C69 117(3) . . ?
C67 C68 H68 121.6 . . ?
C69 C68 H68 121.6 . . ?
C68 C69 C70 121(3) . . ?
C68 C69 H69 119.3 . . ?
C70 C69 H69 119.3 . . ?
C69 C70 C71 121(3) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C70 C71 C72 117(3) . . ?
C70 C71 H71 121.4 . . ?
C72 C71 H71 121.4 . . ?
C67 C72 C71 119(2) . . ?
C67 C72 Ir2 117.9(19) . . ?
C71 C72 Ir2 123.0(18) . . ?

_refine_diff_density_max         1.671
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.276



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ir2Mo4
_database_code_depnum_ccdc_archive 'CCDC 1505016'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H66 Ir2 Mo4 N8 O18'
_chemical_formula_weight         2099.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3566(13)
_cell_length_b                   13.4083(15)
_cell_length_c                   21.918(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.173(5)
_cell_angle_gamma                90
_cell_volume                     3628.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    66195
_cell_measurement_theta_min      1.649
_cell_measurement_theta_max      25.146

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.399
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 512x512
_diffrn_reflns_number            66195
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_full        25.146
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6475
_reflns_number_gt                5608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+6.8417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6475
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_restrained_S_all      0.847
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.41569(2) 0.95539(2) 0.15891(2) 0.02987(6) Uani 1 1 d . . . . .
Mo1 Mo -0.13546(3) 0.95030(2) 0.47791(2) 0.03302(9) Uani 1 1 d . . . . .
Mo2 Mo 0.05705(3) 0.93989(3) 0.37800(2) 0.04006(10) Uani 1 1 d . . . . .
O1 O -0.0532(2) 1.08272(18) 0.52025(11) 0.0321(6) Uani 1 1 d . . . . .
O2 O -0.1142(2) 0.92516(19) 0.56877(12) 0.0358(6) Uani 1 1 d . . . . .
O3 O -0.0821(2) 0.9937(2) 0.40365(11) 0.0395(6) Uani 1 1 d . . . . .
O4 O -0.2597(2) 1.0050(3) 0.47486(14) 0.0520(8) Uani 1 1 d . . . . .
O5 O 0.2050(2) 0.9017(2) 0.38907(14) 0.0500(7) Uani 1 1 d . . . . .
O6 O 0.0118(3) 0.8227(2) 0.36106(15) 0.0613(9) Uani 1 1 d . . . . .
O7 O 0.0618(3) 1.0031(3) 0.31068(14) 0.0644(9) Uani 1 1 d . . . . .
O8 O -0.1605(3) 0.8271(2) 0.46519(14) 0.0518(8) Uani 1 1 d . . . . .
N1 N 0.3047(3) 0.8461(2) 0.17645(14) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.5391(3) 1.0519(2) 0.14184(15) 0.0356(8) Uani 1 1 d . . . . .
N3 N 0.3395(3) 1.0741(2) 0.20503(15) 0.0380(8) Uani 1 1 d . . . . .
N4 N 0.2977(3) 1.0084(2) 0.09344(15) 0.0387(8) Uani 1 1 d . . . . .
C1 C -0.0930(3) 1.1772(3) 0.4972(2) 0.0434(10) Uani 1 1 d . . . . .
H1A H -0.0855 1.1796 0.4537 0.065 Uiso 1 1 calc R U . . .
H1B H -0.0519 1.2304 0.5161 0.065 Uiso 1 1 calc R U . . .
H1C H -0.1679 1.1844 0.5063 0.065 Uiso 1 1 calc R U . . .
C2 C 0.3011(4) 0.9558(4) 0.3856(3) 0.0612(14) Uani 1 1 d . . . . .
H2A H 0.3095 0.9778 0.3443 0.092 Uiso 1 1 calc R U . . .
H2B H 0.3613 0.9142 0.3979 0.092 Uiso 1 1 calc R U . . .
H2C H 0.2986 1.0127 0.4121 0.092 Uiso 1 1 calc R U . . .
C3 C -0.1251(4) 0.8302(3) 0.5971(2) 0.0528(11) Uani 1 1 d . . . . .
H3A H -0.1155 0.7786 0.5674 0.079 Uiso 1 1 calc R U . . .
H3B H -0.1959 0.8247 0.6134 0.079 Uiso 1 1 calc R U . . .
H3C H -0.0712 0.8234 0.6295 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2217(3) 0.8552(3) 0.21451(19) 0.0409(9) Uani 1 1 d . . . . .
H4 H 0.2158 0.9135 0.2371 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1463(3) 0.7821(3) 0.2210(2) 0.0472(11) Uani 1 1 d . . . . .
H5 H 0.0903 0.7902 0.2478 0.057 Uiso 1 1 calc R U . . .
C6 C 0.1543(4) 0.6959(3) 0.1872(2) 0.0486(11) Uani 1 1 d . . . . .
H6 H 0.1027 0.6458 0.1902 0.058 Uiso 1 1 calc R U . . .
C7 C 0.2397(3) 0.6845(3) 0.14905(19) 0.0440(10) Uani 1 1 d . . . . .
H7 H 0.2460 0.6264 0.1263 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3158(3) 0.7594(3) 0.14462(17) 0.0348(9) Uani 1 1 d . . . . .
C9 C 0.4117(3) 0.7560(3) 0.10764(17) 0.0375(9) Uani 1 1 d . . . . .
C10 C 0.4420(4) 0.6729(3) 0.0733(2) 0.0509(11) Uani 1 1 d . . . . .
H10 H 0.3999 0.6154 0.0733 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5337(4) 0.6763(4) 0.0397(2) 0.0560(12) Uani 1 1 d . . . . .
H11 H 0.5534 0.6213 0.0168 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5961(4) 0.7610(4) 0.0402(2) 0.0509(11) Uani 1 1 d . . . . .
H12 H 0.6583 0.7631 0.0176 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5673(3) 0.8430(3) 0.07396(18) 0.0422(10) Uani 1 1 d . . . . .
H13 H 0.6107 0.8997 0.0739 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4746(3) 0.8427(3) 0.10814(16) 0.0325(8) Uani 1 1 d . . . . .
C15 C 0.5200(3) 0.9201(3) 0.22865(17) 0.0318(8) Uani 1 1 d . . . . .
C16 C 0.5021(3) 0.8553(3) 0.27663(18) 0.0401(9) Uani 1 1 d . . . . .
H16 H 0.4400 0.8160 0.2757 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5753(4) 0.8484(3) 0.3258(2) 0.0508(11) Uani 1 1 d . . . . .
H17 H 0.5604 0.8069 0.3584 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6700(4) 0.9024(3) 0.3269(2) 0.0545(12) Uani 1 1 d . . . . .
H18 H 0.7195 0.8960 0.3597 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6914(4) 0.9656(3) 0.2796(2) 0.0490(11) Uani 1 1 d . . . . .
H19 H 0.7558 1.0014 0.2799 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6155(3) 0.9757(3) 0.23097(18) 0.0368(9) Uani 1 1 d . . . . .
C21 C 0.6271(3) 1.0471(3) 0.18133(19) 0.0376(9) Uani 1 1 d . . . . .
C22 C 0.7148(4) 1.1097(3) 0.1737(2) 0.0517(11) Uani 1 1 d . . . . .
H22 H 0.7749 1.1057 0.2005 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7131(4) 1.1781(3) 0.1267(2) 0.0586(13) Uani 1 1 d . . . . .
H23 H 0.7712 1.2211 0.1219 0.070 Uiso 1 1 calc R U . . .
C24 C 0.6243(4) 1.1818(3) 0.0868(2) 0.0533(12) Uani 1 1 d . . . . .
H24 H 0.6221 1.2270 0.0546 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5396(4) 1.1183(3) 0.09515(19) 0.0419(10) Uani 1 1 d . . . . .
H25 H 0.4802 1.1207 0.0678 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3728(4) 1.1112(3) 0.25961(18) 0.0422(10) Uani 1 1 d . . . . .
H26 H 0.4328 1.0830 0.2798 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3210(4) 1.1894(3) 0.2865(2) 0.0527(12) Uani 1 1 d . . . . .
H27 H 0.3467 1.2150 0.3238 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2310(4) 1.2291(3) 0.2575(2) 0.0575(13) Uani 1 1 d . . . . .
H28 H 0.1926 1.2797 0.2761 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1972(4) 1.1942(3) 0.2012(2) 0.0508(11) Uani 1 1 d . . . . .
H29 H 0.1372 1.2221 0.1809 0.061 Uiso 1 1 calc R U . . .
C30 C 0.2533(3) 1.1174(3) 0.17505(19) 0.0373(9) Uani 1 1 d . . . . .
C31 C 0.2291(3) 1.0789(3) 0.11318(19) 0.0376(9) Uani 1 1 d . . . . .
C32 C 0.1432(4) 1.1128(3) 0.0763(2) 0.0508(11) Uani 1 1 d . . . . .
H32 H 0.0968 1.1616 0.0904 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1273(4) 1.0736(4) 0.0190(3) 0.0639(14) Uani 1 1 d . . . . .
H33 H 0.0699 1.0958 -0.0061 0.077 Uiso 1 1 calc R U . . .
C34 C 0.1965(4) 1.0011(4) -0.0013(2) 0.0626(13) Uani 1 1 d . . . . .
H34 H 0.1862 0.9737 -0.0401 0.075 Uiso 1 1 calc R U . . .
C35 C 0.2812(4) 0.9701(3) 0.0368(2) 0.0509(11) Uani 1 1 d . . . . .
H35 H 0.3283 0.9215 0.0232 0.061 Uiso 1 1 calc R U . . .
C36 C -0.0245(8) 1.0354(7) 0.1893(4) 0.124(3) Uiso 1 1 d . . . . .
O9A O -0.0448(9) 0.9551(7) 0.1567(5) 0.100(3) Uiso 0.5 1 d . . P . .
O9B O -0.0761(9) 0.9459(7) 0.2103(5) 0.108(3) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C15 2.018(4) . ?
Ir1 C14 2.028(4) . ?
Ir1 N2 2.046(3) . ?
Ir1 N1 2.053(3) . ?
Ir1 N3 2.125(3) . ?
Ir1 N4 2.128(3) . ?
Mo1 O4 1.700(3) . ?
Mo1 O8 1.702(3) . ?
Mo1 O3 1.872(3) . ?
Mo1 O2 2.027(3) . ?
Mo1 O1 2.231(3) . ?
Mo1 O1 2.372(3) 3_576 ?
Mo2 O6 1.703(3) . ?
Mo2 O7 1.705(3) . ?
Mo2 O5 1.906(3) . ?
Mo2 O3 1.967(3) . ?
Mo2 O2 2.252(3) 3_576 ?
Mo2 O1 2.253(2) 3_576 ?
O1 C1 1.443(4) . ?
O1 Mo2 2.253(2) 3_576 ?
O1 Mo1 2.372(2) 3_576 ?
O2 C3 1.424(5) . ?
O2 Mo2 2.252(3) 3_576 ?
O5 C2 1.396(6) . ?
N1 C4 1.352(5) . ?
N1 C8 1.366(5) . ?
N2 C25 1.356(5) . ?
N2 C21 1.366(5) . ?
N3 C26 1.346(5) . ?
N3 C30 1.359(5) . ?
N4 C35 1.352(5) . ?
N4 C31 1.352(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.364(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.461(6) . ?
C9 C14 1.398(6) . ?
C9 C10 1.403(6) . ?
C10 C11 1.376(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.389(5) . ?
C15 C20 1.395(6) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.460(5) . ?
C21 C22 1.386(6) . ?
C22 C23 1.380(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.373(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.471(6) . ?
C31 C32 1.386(6) . ?
C32 C33 1.368(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 O9A 1.311(11) . ?
C36 O9B 1.443(12) . ?
O9A O9B 1.257(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Ir1 C14 90.50(14) . . ?
C15 Ir1 N2 80.09(14) . . ?
C14 Ir1 N2 94.92(14) . . ?
C15 Ir1 N1 95.90(14) . . ?
C14 Ir1 N1 80.04(14) . . ?
N2 Ir1 N1 173.58(12) . . ?
C15 Ir1 N3 95.59(14) . . ?
C14 Ir1 N3 173.72(14) . . ?
N2 Ir1 N3 87.70(12) . . ?
N1 Ir1 N3 97.73(13) . . ?
C15 Ir1 N4 172.05(13) . . ?
C14 Ir1 N4 97.45(13) . . ?
N2 Ir1 N4 99.29(13) . . ?
N1 Ir1 N4 85.38(12) . . ?
N3 Ir1 N4 76.46(13) . . ?
O4 Mo1 O8 104.70(16) . . ?
O4 Mo1 O3 100.30(13) . . ?
O8 Mo1 O3 103.15(14) . . ?
O4 Mo1 O2 101.16(13) . . ?
O8 Mo1 O2 90.89(13) . . ?
O3 Mo1 O2 150.37(11) . . ?
O4 Mo1 O1 93.99(13) . . ?
O8 Mo1 O1 156.65(13) . . ?
O3 Mo1 O1 86.81(11) . . ?
O2 Mo1 O1 71.55(10) . . ?
O4 Mo1 O1 165.15(13) . 3_576 ?
O8 Mo1 O1 89.67(12) . 3_576 ?
O3 Mo1 O1 72.22(10) . 3_576 ?
O2 Mo1 O1 82.04(10) . 3_576 ?
O1 Mo1 O1 73.11(10) . 3_576 ?
O6 Mo2 O7 106.97(17) . . ?
O6 Mo2 O5 94.89(15) . . ?
O7 Mo2 O5 100.35(15) . . ?
O6 Mo2 O3 96.74(14) . . ?
O7 Mo2 O3 97.12(15) . . ?
O5 Mo2 O3 155.17(12) . . ?
O6 Mo2 O2 161.38(13) . 3_576 ?
O7 Mo2 O2 91.62(14) . 3_576 ?
O5 Mo2 O2 82.51(11) . 3_576 ?
O3 Mo2 O2 79.48(10) . 3_576 ?
O6 Mo2 O1 94.16(13) . 3_576 ?
O7 Mo2 O1 157.88(14) . 3_576 ?
O5 Mo2 O1 83.91(11) . 3_576 ?
O3 Mo2 O1 73.44(10) . 3_576 ?
O2 Mo2 O1 67.25(9) 3_576 3_576 ?
C1 O1 Mo1 114.1(2) . . ?
C1 O1 Mo2 116.5(2) . 3_576 ?
Mo1 O1 Mo2 106.17(10) . 3_576 ?
C1 O1 Mo1 119.4(2) . 3_576 ?
Mo1 O1 Mo1 106.89(10) . 3_576 ?
Mo2 O1 Mo1 90.90(9) 3_576 3_576 ?
C3 O2 Mo1 124.4(3) . . ?
C3 O2 Mo2 121.7(2) . 3_576 ?
Mo1 O2 Mo2 113.69(11) . 3_576 ?
Mo1 O3 Mo2 118.35(14) . . ?
C2 O5 Mo2 131.8(3) . . ?
C4 N1 C8 119.0(3) . . ?
C4 N1 Ir1 125.4(3) . . ?
C8 N1 Ir1 115.6(3) . . ?
C25 N2 C21 118.9(3) . . ?
C25 N2 Ir1 125.3(3) . . ?
C21 N2 Ir1 115.8(2) . . ?
C26 N3 C30 118.7(3) . . ?
C26 N3 Ir1 125.0(3) . . ?
C30 N3 Ir1 116.3(3) . . ?
C35 N4 C31 119.0(4) . . ?
C35 N4 Ir1 124.6(3) . . ?
C31 N4 Ir1 116.1(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O5 C2 H2A 109.5 . . ?
O5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 122.5(4) . . ?
N1 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
N1 C8 C7 120.1(4) . . ?
N1 C8 C9 114.1(3) . . ?
C7 C8 C9 125.8(4) . . ?
C14 C9 C10 120.3(4) . . ?
C14 C9 C8 115.6(3) . . ?
C10 C9 C8 124.1(4) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 117.9(4) . . ?
C13 C14 Ir1 127.7(3) . . ?
C9 C14 Ir1 114.4(3) . . ?
C16 C15 C20 117.8(4) . . ?
C16 C15 Ir1 127.2(3) . . ?
C20 C15 Ir1 114.7(3) . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 121.1(4) . . ?
C15 C20 C21 115.4(4) . . ?
C19 C20 C21 123.4(4) . . ?
N2 C21 C22 120.2(4) . . ?
N2 C21 C20 113.9(3) . . ?
C22 C21 C20 125.9(4) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N2 C25 C24 122.3(4) . . ?
N2 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
N3 C26 C27 122.2(4) . . ?
N3 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 118.8(4) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.3(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N3 C30 C29 121.0(4) . . ?
N3 C30 C31 115.1(3) . . ?
C29 C30 C31 123.9(4) . . ?
N4 C31 C32 121.2(4) . . ?
N4 C31 C30 115.6(3) . . ?
C32 C31 C30 123.2(4) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 119.9(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 118.8(5) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
N4 C35 C34 121.8(4) . . ?
N4 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
O9A C36 O9B 54.1(6) . . ?
O9B O9A C36 68.3(8) . . ?
O9A O9B C36 57.6(7) . . ?

_refine_diff_density_max         0.921
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.082


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ir2W6
_database_code_depnum_ccdc_archive 'CCDC 1505017'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H48 Ir2 N6 O19 W6'
_chemical_formula_weight         2716.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   15.2896(2)
_cell_length_b                   15.2896(2)
_cell_length_c                   15.6713(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3172.69(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3014
_cell_measurement_theta_min      1.538
_cell_measurement_theta_max      29.676

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.844
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    15.087
_shelx_estimated_absorpt_T_min   0.152
_shelx_estimated_absorpt_T_max   0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 512x512
_diffrn_reflns_number            33695
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.538
_diffrn_reflns_theta_max         29.676
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3014
_reflns_number_gt                2563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+4.3956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3014
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.6667 0.3333 0.45723(2) 0.02263(11) Uani 1 3 d S T P . .
W1 W 0.10180(2) 0.13817(2) 0.41428(2) 0.03678(11) Uani 1 1 d . . . . .
O1 O 0.0000 0.0000 0.5000 0.029(2) Uani 1 6 d S T P . .
O2 O 0.1921(3) 0.1410(3) 0.5003(3) 0.0394(11) Uani 1 1 d . . . . .
O3 O 0.1115(4) 0.0292(4) 0.3623(3) 0.0431(11) Uani 1 1 d . . . . .
O4 O 0.1764(5) 0.2398(4) 0.3525(4) 0.0639(15) Uani 1 1 d . . . . .
C1 C 0.5912(5) 0.2008(4) 0.5275(3) 0.0257(11) Uani 1 1 d . . . . .
C2 C 0.6294(6) 0.1760(6) 0.5954(4) 0.0426(16) Uani 1 1 d . . . . .
H2 H 0.6969 0.2174 0.6101 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5697(7) 0.0901(6) 0.6435(5) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.5971 0.0740 0.6897 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4699(7) 0.0291(6) 0.6223(5) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.4285 -0.0269 0.6556 0.072 Uiso 1 1 calc R U . . .
C5 C 0.4318(6) 0.0512(6) 0.5521(5) 0.0505(19) Uani 1 1 d . . . . .
H5 H 0.3650 0.0085 0.5363 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4927(5) 0.1375(5) 0.5036(4) 0.0331(13) Uani 1 1 d . . . . .
C7 C 0.4607(5) 0.1680(5) 0.4261(4) 0.0343(13) Uani 1 1 d . . . . .
C8 C 0.3670(5) 0.1101(6) 0.3871(5) 0.0501(18) Uani 1 1 d . . . . .
H8 H 0.3187 0.0495 0.4115 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3468(5) 0.1433(6) 0.3128(5) 0.0502(18) Uani 1 1 d . . . . .
H9 H 0.2835 0.1062 0.2875 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4192(5) 0.2311(6) 0.2751(4) 0.0444(16) Uani 1 1 d . . . . .
H10 H 0.4063 0.2527 0.2236 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5112(5) 0.2862(5) 0.3149(4) 0.0356(14) Uani 1 1 d . . . . .
H11 H 0.5601 0.3458 0.2897 0.043 Uiso 1 1 calc R U . . .
N1 N 0.5331(4) 0.2567(4) 0.3898(3) 0.0321(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.065(5) . ?
Ir1 N1 2.065(5) 2_655 ?
Ir1 N1 2.065(5) 3_665 ?
Ir1 C1 2.076(5) 3_665 ?
Ir1 C1 2.077(6) . ?
Ir1 C1 2.077(5) 2_655 ?
W1 O4 1.696(5) . ?
W1 O2 1.915(5) . ?
W1 O3 1.923(5) 2 ?
W1 O3 1.925(5) . ?
W1 O2 1.926(5) 9_556 ?
W1 O1 2.3242(2) . ?
O1 W1 2.3243(2) 8_556 ?
O1 W1 2.3243(2) 2 ?
O1 W1 2.3243(2) 9_556 ?
O1 W1 2.3243(2) 3 ?
O1 W1 2.3243(2) 7_556 ?
O2 W1 1.926(5) 8_556 ?
O3 W1 1.923(5) 3 ?
C1 C2 1.356(9) . ?
C1 C6 1.374(9) . ?
C2 C3 1.388(10) . ?
C3 C4 1.373(12) . ?
C4 C5 1.363(12) . ?
C5 C6 1.399(9) . ?
C6 C7 1.470(9) . ?
C7 N1 1.374(9) . ?
C7 C8 1.393(9) . ?
C8 C9 1.367(11) . ?
C9 C10 1.375(11) . ?
C10 C11 1.376(9) . ?
C11 N1 1.358(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N1 96.18(19) . 2_655 ?
N1 Ir1 N1 96.19(19) . 3_665 ?
N1 Ir1 N1 96.18(19) 2_655 3_665 ?
N1 Ir1 C1 90.9(2) . 3_665 ?
N1 Ir1 C1 171.8(2) 2_655 3_665 ?
N1 Ir1 C1 78.9(2) 3_665 3_665 ?
N1 Ir1 C1 78.9(2) . . ?
N1 Ir1 C1 90.9(2) 2_655 . ?
N1 Ir1 C1 171.8(2) 3_665 . ?
C1 Ir1 C1 94.5(2) 3_665 . ?
N1 Ir1 C1 171.8(2) . 2_655 ?
N1 Ir1 C1 78.9(2) 2_655 2_655 ?
N1 Ir1 C1 90.9(2) 3_665 2_655 ?
C1 Ir1 C1 94.5(2) 3_665 2_655 ?
C1 Ir1 C1 94.5(2) . 2_655 ?
O4 W1 O2 103.5(3) . . ?
O4 W1 O3 103.9(3) . 2 ?
O2 W1 O3 152.6(2) . 2 ?
O4 W1 O3 104.1(3) . . ?
O2 W1 O3 87.2(2) . . ?
O3 W1 O3 87.1(3) 2 . ?
O4 W1 O2 103.6(3) . 9_556 ?
O2 W1 O2 86.62(5) . 9_556 ?
O3 W1 O2 86.1(2) 2 9_556 ?
O3 W1 O2 152.36(19) . 9_556 ?
O4 W1 O1 179.4(2) . . ?
O2 W1 O1 76.18(14) . . ?
O3 W1 O1 76.42(14) 2 . ?
O3 W1 O1 76.38(14) . . ?
O2 W1 O1 75.98(13) 9_556 . ?
W1 O1 W1 90.064(10) . 8_556 ?
W1 O1 W1 89.936(10) . 2 ?
W1 O1 W1 180.0 8_556 2 ?
W1 O1 W1 90.063(10) . 9_556 ?
W1 O1 W1 89.936(10) 8_556 9_556 ?
W1 O1 W1 90.064(10) 2 9_556 ?
W1 O1 W1 89.937(10) . 3 ?
W1 O1 W1 90.064(10) 8_556 3 ?
W1 O1 W1 89.936(10) 2 3 ?
W1 O1 W1 180.0 9_556 3 ?
W1 O1 W1 180.0 . 7_556 ?
W1 O1 W1 89.936(10) 8_556 7_556 ?
W1 O1 W1 90.064(10) 2 7_556 ?
W1 O1 W1 89.936(10) 9_556 7_556 ?
W1 O1 W1 90.064(10) 3 7_556 ?
W1 O2 W1 117.8(2) . 8_556 ?
W1 O3 W1 117.3(2) 3 . ?
C2 C1 C6 119.4(6) . . ?
C2 C1 Ir1 125.6(5) . . ?
C6 C1 Ir1 114.9(4) . . ?
C1 C2 C3 121.3(7) . . ?
C4 C3 C2 119.6(7) . . ?
C5 C4 C3 119.6(7) . . ?
C4 C5 C6 120.4(8) . . ?
C1 C6 C5 119.7(6) . . ?
C1 C6 C7 115.0(5) . . ?
C5 C6 C7 125.3(6) . . ?
N1 C7 C8 120.7(6) . . ?
N1 C7 C6 115.1(5) . . ?
C8 C7 C6 124.1(6) . . ?
C9 C8 C7 119.3(7) . . ?
C8 C9 C10 120.5(7) . . ?
C9 C10 C11 118.8(7) . . ?
N1 C11 C10 122.3(7) . . ?
C11 N1 C7 118.4(5) . . ?
C11 N1 Ir1 126.3(5) . . ?
C7 N1 Ir1 115.4(4) . . ?

_refine_diff_density_max         3.417
_refine_diff_density_min         -2.557
_refine_diff_density_rms         0.431



#===END 

